2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate

C16H20N2O8S2 — CID 10526716

IUPAC2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate
SMILESC[N+]1=CC2=CC=CC3C2C2C1=CC=CC2C=[N+]3C.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/C16H18N2.2H2O4S/c1-17-9-11-5-4-8-14-16(11)15-12(10-18(14)2)6-3-7-13(15)17;2*1-5(2,3)4/h3-11,13,15-16H,1-2H3;2*(H2,1,2,3,4)/q+2;;/p-2
InChIKeyJGURGANSWHVNCK-UHFFFAOYSA-L
MW432.48 g/mol
LogP-0.38
Rot. Bonds

About 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate

2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate (PubChem CID 10526716) has the molecular formula C16H20N2O8S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate.

Molecular Properties

Compound Name2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate
PubChem CID10526716
Molecular FormulaC16H20N2O8S2
Molecular Weight432.48 g/mol
Exact Mass432.07
IUPAC Name2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate
SMILESC[N+]1=CC2=CC=CC3C2C2C1=CC=CC2C=[N+]3C.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/C16H18N2.2H2O4S/c1-17-9-11-5-4-8-14-16(11)15-12(10-18(14)2)6-3-7-13(15)17;2*1-5(2,3)4/h3-11,13,15-16H,1-2H3;2*(H2,1,2,3,4)/q+2;;/p-2
InChIKeyJGURGANSWHVNCK-UHFFFAOYSA-L
XLogP-0.38
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2,9-Dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
CID 10816187
2,6,9,13-Tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;bis(trifluoromethanesulfonate)
CID 10816772
2,9-Dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10526717
Hydrogen sulfate;2,6,9,13-tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10647653
2,6,9,13-Tetramethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10647654
Hydrogen sulfate;9-methyl-2-aza-9-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10663488

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate?
The IUPAC name of 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate (CID 10526716) is 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate.
What is the SMILES notation for 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate?
The canonical SMILES for 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate is C[N+]1=CC2=CC=CC3C2C2C1=CC=CC2C=[N+]3C.O=S(=O)([O-])O.O=S(=O)([O-])O.
What is the InChIKey of 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate?
The InChIKey is JGURGANSWHVNCK-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H18N2.2H2O4S/c1-17-9-11-5-4-8-14-16(11)15-12(10-18(14)2)6-3-7-13(15)17;2*1-5(2,3)4/h3-11,13,15-16H,1-2H3;2*(H2,1,2,3,4)/q+2;;/p-2.
What are the key properties of 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate?
2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate has a molecular weight of 432.48 g/mol, XLogP of -0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene;hydrogen sulfate is sourced from PubChem (CID 10526716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).